Search Results - "molecular dynamics"

Structural Optimization of Platinum Drugs to Improve the Drug-Loading and Antitumor Efficacy of PLGA Nanoparticles by Maria B. Sokol, Margarita V. Chirkina, Nikita G. Yabbarov, Mariia R. Mollaeva, Tatyana A. Podrugina, Anna S. Pavlova, Viktor V. Temnov, Rania M. Hathout, Abdelkader A. Metwally, Elena D. Nikolskaya

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Identification of a Selective PDE4B Inhibitor From Bryophyllum pinnatum by Target Fishing Study and In Vitro Evaluation of Quercetin 3-O-α-L-Arabinopyranosyl-(1→2)-O-α-L-Rhamnopyra... by Estela M. G. Lourenço, Júlia M. Fernandes, Vinícius de F. Carvalho, Raphael Grougnet, Marco A. Martins, Alessandro K. Jordão, Silvana M. Zucolotto, Euzébio G. Barbosa

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New pyrazolylpyrazoline derivatives as dual acting antimalarial-antileishamanial agents: synthesis, biological evaluation and molecular modelling simulations by Adnan A. Bekhit, Eskedar T. Lodebo, Ariaya Hymete, Hanan M. Ragab, Salma A. Bekhit, Kikuko Amagase, Afnan Batubara, Mohammed A. S. Abourehab, Alaa El-Din A. Bekhit, Tamer M. Ibrahim

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Pentagalloyl Glucose-Targeted Inhibition of P-Glycoprotein and Re-Sensitization of Multidrug-Resistant Leukemic Cells (K562/ADR) to Doxorubicin: In Silico and Functional Studies by Nathupakorn Dechsupa, Nopawit Khamto, Pornthip Chawapun, Sadanon Siriphong, Phattarawadee Innuan, Authaphinya Suwan, Thitiworada Luangsuep, Nichakorn Photilimthana, Witchayaporn Maita, Rossarin Thanacharttanatchaya, Padchanee Sangthong, Puttinan Meepowpan, Chatchanok Udomtanakunchai, Jiraporn Kantapan

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In Silico, In Vitro, and In Vivo Studies Indicate the Potential Use of Bolaamphiphiles for Therapeutic siRNAs Delivery by Taejin Kim, Kirill A. Afonin, Mathias Viard, Alexey Y Koyfman, Selene Sparks, Eliahu Heldman, Sarina Grinberg, Charles Linder, Robert P Blumenthal, Bruce A Shapiro

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Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors by Mahmoud A. El Hassab, Wagdy M. Eldehna, Sara T. Al-Rashood, Amal Alharbi, Razan O. Eskandrani, Hamad M. Alkahtani, Eslam B. Elkaeed, Sahar M. Abou-Seri

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AS1411 Aptamer Linked to DNA Nanostructures Diverts Its Traffic Inside Cancer Cells and Improves Its Therapeutic Efficacy by Giulia Vindigni, Sofia Raniolo, Federico Iacovelli, Valeria Unida, Carmine Stolfi, Alessandro Desideri, Silvia Biocca

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In silico docking and comparative ADMET profile of different glycogen synthase kinase 3 beta inhibitors as the potential leads for the development of anti-Alzheimer drug therapy by Manisha Prajapat, Phulen Sarma, Nishant Shekhar, Hardeep Kaur, Sanjay Singh, Subodh Kumar, Harpinder Kaur, Saniya Mahendiratta, Amit Raj Sharma, Sukhmandeep Kaur, Vidya M Mahalmani, Bikash Medhi

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Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone by Wang XJ, Zhang J, Wang SQ, Xu WR, Cheng XC, Wang RL

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Mechanistic Understanding of the Palmitoylation of G_o Protein in the Allosteric Regulation of Adhesion Receptor GPR97 by Hao Zhang, Guojun Chu, Gaoming Wang, Min Yao, Shaoyong Lu, Ting Chen

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Exploring the Early Stages of the Amyloid Aβ(1-42) Peptide Aggregation Process: An NMR Study by Angelo Santoro, Manuela Grimaldi, Michela Buonocore, Ilaria Stillitano, Anna Maria D'Ursi

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Development of Potential Multi-Target Inhibitors for Human Cholinesterases and Beta-Secretase 1: A Computational Approach by Deyse B. Barbosa, Mayra R. do Bomfim, Tiago A. de Oliveira, Alisson M. da Silva, Alex G. Taranto, Jorddy N. Cruz, Paulo B. de Carvalho, Joaquín M. Campos, Cleydson B. R. Santos, Franco H. A. Leite

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P2X4 Receptor in Silico and Electrophysiological Approaches Reveal Insights of Ivermectin and Zinc Allosteric Modulation by Verónica Latapiat, Felipe E. Rodríguez, Francisca Godoy, Felipe A. Montenegro, Nelson P. Barrera, Juan P. Huidobro-Toro, Juan P. Huidobro-Toro

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Erratum: Molecular features of interaction between VEGFA and anti-angiogenic drugs used in retinal diseases: a computational approach by Science eProduction Office

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Title not available by Usman S.F. Tambunan, Hilyatuz Zahroh, Arli A. Parikesit, Syarifuddin Idrus, Djati Kerami

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Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual sc... by Gülru Kayık, Nurcan Ş. Tüzün, Serdar Durdagi

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Computational Design and Optimization of Peptide Inhibitors for SIRT2 by Heba A. Alkhatabi, Fatmah M. A. Naemi, Reem Alsolami, Hisham N. Alatyb

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Development of Hif1α pharmacogenomic mutation models to study individual variations in drug action for tumor hypoxia: An in silico approach by Vaisali Balasubramaniam, P K Krishnan Namboori

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Exploring the druggability of the binding site of aurovertin, an exogenous allosteric inhibitor of FOF1-ATP synthase by Luis Fernando Cofas-Vargas, Paola Mendoza-Espinosa, Paola Mendoza-Espinosa, Luis Pablo Avila-Barrientos, Diego Prada-Gracia, Héctor Riveros-Rosas, Enrique García-Hernández

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In Silico and In Vitro Studies on an Asymmetrical Porphyrin Derivative with Therapeutic Potential in Skin Disorders by Andreea Mihaela Burloiu, Dragos Paul Mihai, Gina Manda, Dumitru Lupuliasa, Ionela Victoria Neagoe, Radu Petre Socoteanu, Mihaela Surcel, Laurentiu-Iliuta Anghelache, Laura Olariu, Cerasela Elena Gîrd, Rica Boscencu

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